2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol

C27H35N9O4S — CID 59244230

About 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol

2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol (PubChem CID 59244230) has the molecular formula C27H35N9O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol
• PubChem CID: 59244230
• Molecular Formula: C27H35N9O4S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.25
• IUPAC Name: 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol
• SMILES: Cc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C27H35N9O4S/c1-19-16-21(41(38,39)35-8-6-33(7-9-35)10-13-37)2-3-23(19)36-5-4-22-24(20-17-29-26(28)30-18-20)31-27(32-25(22)36)34-11-14-40-15-12-34/h2-3,16-18,37H,4-15H2,1H3,(H2,28,29,30)
• InChIKey: JZAPVXDCTHCOKS-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 154.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol (CID 59244230) is 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol is Cc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.

What is the InChIKey of 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol?

The InChIKey is JZAPVXDCTHCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O4S/c1-19-16-21(41(38,39)35-8-6-33(7-9-35)10-13-37)2-3-23(19)36-5-4-22-24(20-17-29-26(28)30-18-20)31-27(32-25(22)36)34-11-14-40-15-12-34/h2-3,16-18,37H,4-15H2,1H3,(H2,28,29,30).

What are the key properties of 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol?

2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol has a molecular weight of 581.70 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylphenyl]sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 59244230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).